methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate

C17H18FNO3S2 — CID 9344493

IUPACmethyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C17H18FNO3S2/c1-22-16(21)8-10-23-11-15(20)19-17(14-3-2-9-24-14)12-4-6-13(18)7-5-12/h2-7,9,17H,8,10-11H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyNYCDQSMXGQZXHO-KRWDZBQOSA-N
MW367.47 g/mol
LogP3.39
Rot. Bonds8

About methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate (PubChem CID 9344493) has the molecular formula C17H18FNO3S2 and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
PubChem CID9344493
Molecular FormulaC17H18FNO3S2
Molecular Weight367.47 g/mol
Exact Mass367.07
IUPAC Namemethyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C17H18FNO3S2/c1-22-16(21)8-10-23-11-15(20)19-17(14-3-2-9-24-14)12-4-6-13(18)7-5-12/h2-7,9,17H,8,10-11H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyNYCDQSMXGQZXHO-KRWDZBQOSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate
CID 9344511
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55826845
methyl 2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]acetate
CID 94176340
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-(methylamino)butanamide
CID 61258454
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
CID 9344503
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
ethyl N-[(4-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 60664930
N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40820713
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-pyridin-2-ylsulfanylacetamide
CID 9347590
ethyl 2-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylacetate
CID 9286941

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate (CID 9344493) is methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is NYCDQSMXGQZXHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18FNO3S2/c1-22-16(21)8-10-23-11-15(20)19-17(14-3-2-9-24-14)12-4-6-13(18)7-5-12/h2-7,9,17H,8,10-11H2,1H3,(H,19,20)/t17-/m0/s1.
What are the key properties of methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 367.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 9344493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).